Try beta.chemspider
2-Isocyanatoethyl methacrylate
CC(=C)C(=O)OCCN=C=O
InChI=1S/C7H9NO3/c1-6(2)7(10)11-4-3-8-5-9/h1,3-4H2,2H3
RBQRWNWVPQDTJJ-UHFFFAOYSA-N
CSID:32592, http://www.chemspider.com/Chemical-Structure.32592.html (accessed 19:09, Jun 27, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 200.63 (Adapted Stein & Brown method) Melting Pt (deg C): 10.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.35 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2445 log Kow used: 1.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5983.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Isocyanates Methacrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.42E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.922E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.72 (KowWin est) Log Kaw used: -4.005 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.725 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8479 Biowin2 (Non-Linear Model) : 0.9925 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9965 (weeks ) Biowin4 (Primary Survey Model) : 3.8528 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7059 Biowin6 (MITI Non-Linear Model): 0.8066 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8333 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 42.7 Pa (0.32 mm Hg) Log Koa (Koawin est ): 5.725 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.03E-008 Octanol/air (Koa) model: 1.3E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.54E-006 Mackay model : 5.62E-006 Octanol/air (Koa) model: 1.04E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.1129 E-12 cm3/molecule-sec Half-Life = 0.507 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.079 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 4.08E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 117.3 Log Koc: 2.069 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.624 (BCF = 4.211) log Kow used: 1.72 (estimated) Volatilization from Water: Henry LC: 2.42E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 302.6 hours (12.61 days) Half-Life from Model Lake : 3406 hours (141.9 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 percent Total to Air: 0.14 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.923 8.09 1000 Water 35.4 360 1000 Soil 63.6 720 1000 Sediment 0.0966 3.24e+003 0 Persistence Time: 395 hr
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